data_J0E # _chem_comp.id J0E _chem_comp.name "1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-10 _chem_comp.pdbx_modified_date 2019-05-17 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 366.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J0E _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6QG4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal J0E N1 N1 N 0 1 Y N N -25.081 9.343 -5.278 -0.464 0.490 0.445 N1 J0E 1 J0E N2 N2 N 0 1 N N N -24.988 12.950 -6.035 -3.882 -0.948 0.067 N2 J0E 2 J0E C3 C1 C 0 1 N N R -25.291 10.798 -5.077 -1.887 0.291 0.732 C3 J0E 3 J0E N4 N3 N 0 1 Y N N -23.948 8.325 -3.306 -0.313 2.944 0.082 N4 J0E 4 J0E C5 C2 C 0 1 N N N -27.049 12.587 -4.950 -3.537 -0.503 2.441 C5 J0E 5 J0E C6 C3 C 0 1 N N N -26.398 13.296 -6.130 -4.156 -1.459 1.417 C6 J0E 6 J0E C8 C4 C 0 1 N N N -22.656 13.470 -6.050 -6.305 -1.064 -0.414 C8 J0E 7 J0E C11 C5 C 0 1 Y N N -25.315 7.535 -6.591 1.675 -0.008 0.127 C11 J0E 8 J0E C12 C6 C 0 1 Y N N -25.661 6.654 -7.740 2.952 -0.751 0.002 C12 J0E 9 J0E C13 C7 C 0 1 Y N N -26.962 6.633 -8.227 4.111 -0.253 0.594 C13 J0E 10 J0E C14 C8 C 0 1 Y N N -27.285 5.816 -9.303 5.297 -0.947 0.475 C14 J0E 11 J0E C15 C9 C 0 1 Y N N -26.309 5.022 -9.893 5.337 -2.140 -0.234 C15 J0E 12 J0E C16 C10 C 0 1 Y N N -25.008 5.043 -9.407 4.184 -2.639 -0.825 C16 J0E 13 J0E C17 C11 C 0 1 Y N N -24.683 5.862 -8.331 2.994 -1.953 -0.705 C17 J0E 14 J0E C18 C12 C 0 1 Y N N -23.478 7.160 -2.824 0.516 3.925 -0.203 C18 J0E 15 J0E N N4 N 0 1 N N N -24.156 4.721 -5.378 3.686 2.316 -0.566 N J0E 16 J0E C C13 C 0 1 Y N N -24.099 5.905 -4.721 2.336 2.513 -0.347 C J0E 17 J0E O O1 O 0 1 N N N -24.308 14.963 -5.322 -4.645 -0.332 -1.923 O J0E 18 J0E C1 C14 C 0 1 Y N N -24.640 7.147 -5.322 1.492 1.433 -0.041 C1 J0E 19 J0E C10 C15 C 0 1 N N N -24.677 11.545 -6.256 -2.491 -0.657 -0.309 C10 J0E 20 J0E C2 C16 C 0 1 Y N N -24.529 8.384 -4.528 0.124 1.689 0.174 C2 J0E 21 J0E C4 C17 C 0 1 N N N -26.787 11.087 -5.014 -2.047 -0.319 2.126 C4 J0E 22 J0E C7 C18 C 0 1 N N N -24.051 13.856 -5.768 -4.885 -0.755 -0.812 C7 J0E 23 J0E C9 C19 C 0 1 N N N -21.847 14.250 -7.079 -7.241 -0.759 -1.585 C9 J0E 24 J0E N3 N5 N 0 1 Y N N -25.556 8.865 -6.513 0.502 -0.521 0.414 N3 J0E 25 J0E N5 N6 N 0 1 Y N N -23.543 5.993 -3.492 1.806 3.730 -0.412 N5 J0E 26 J0E O1 O2 O 0 1 N N N -26.632 4.221 -10.945 6.508 -2.818 -0.354 O1 J0E 27 J0E H1 H1 H 0 1 N N N -24.812 11.125 -4.142 -2.407 1.249 0.692 H1 J0E 28 J0E H2 H2 H 0 1 N N N -26.633 12.987 -4.014 -4.041 0.462 2.389 H2 J0E 29 J0E H3 H3 H 0 1 N N N -28.134 12.766 -4.975 -3.651 -0.920 3.442 H3 J0E 30 J0E H4 H4 H 0 1 N N N -26.537 14.385 -6.053 -5.234 -1.515 1.574 H4 J0E 31 J0E H5 H5 H 0 1 N N N -26.822 12.938 -7.080 -3.717 -2.450 1.529 H5 J0E 32 J0E H6 H6 H 0 1 N N N -22.677 12.424 -6.389 -6.387 -2.118 -0.148 H6 J0E 33 J0E H7 H7 H 0 1 N N N -22.109 13.536 -5.098 -6.584 -0.450 0.443 H7 J0E 34 J0E H8 H8 H 0 1 N N N -27.721 7.251 -7.770 4.081 0.675 1.145 H8 J0E 35 J0E H9 H9 H 0 1 N N N -28.296 5.798 -9.682 6.196 -0.562 0.933 H9 J0E 36 J0E H10 H10 H 0 1 N N N -24.250 4.424 -9.864 4.218 -3.567 -1.376 H10 J0E 37 J0E H11 H11 H 0 1 N N N -23.671 5.883 -7.955 2.097 -2.341 -1.165 H11 J0E 38 J0E H12 H12 H 0 1 N N N -23.022 7.161 -1.845 0.126 4.930 -0.269 H12 J0E 39 J0E H13 H13 H 0 1 N N N -23.742 4.006 -4.815 4.296 3.070 -0.542 H13 J0E 40 J0E H14 H14 H 0 1 N N N -25.111 4.488 -5.563 4.024 1.424 -0.744 H14 J0E 41 J0E H15 H15 H 0 1 N N N -25.118 11.198 -7.202 -1.918 -1.584 -0.334 H15 J0E 42 J0E H16 H16 H 0 1 N N N -23.588 11.392 -6.282 -2.469 -0.184 -1.291 H16 J0E 43 J0E H17 H17 H 0 1 N N N -27.272 10.675 -5.911 -1.551 -1.289 2.157 H17 J0E 44 J0E H18 H18 H 0 1 N N N -27.209 10.609 -4.117 -1.596 0.342 2.866 H18 J0E 45 J0E H19 H19 H 0 1 N N N -20.837 13.821 -7.154 -7.159 0.295 -1.851 H19 J0E 46 J0E H20 H20 H 0 1 N N N -22.344 14.190 -8.058 -6.962 -1.372 -2.442 H20 J0E 47 J0E H21 H21 H 0 1 N N N -21.776 15.303 -6.768 -8.268 -0.982 -1.297 H21 J0E 48 J0E H22 H22 H 0 1 N N N -27.554 4.324 -11.151 7.031 -2.565 -1.127 H22 J0E 49 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal J0E O1 C15 SING N N 1 J0E C15 C16 DOUB Y N 2 J0E C15 C14 SING Y N 3 J0E C16 C17 SING Y N 4 J0E C14 C13 DOUB Y N 5 J0E C17 C12 DOUB Y N 6 J0E C13 C12 SING Y N 7 J0E C12 C11 SING N N 8 J0E C9 C8 SING N N 9 J0E C11 N3 DOUB Y N 10 J0E C11 C1 SING Y N 11 J0E N3 N1 SING Y N 12 J0E C10 N2 SING N N 13 J0E C10 C3 SING N N 14 J0E C6 N2 SING N N 15 J0E C6 C5 SING N N 16 J0E C8 C7 SING N N 17 J0E N2 C7 SING N N 18 J0E C7 O DOUB N N 19 J0E N C SING N N 20 J0E C1 C DOUB Y N 21 J0E C1 C2 SING Y N 22 J0E N1 C3 SING N N 23 J0E N1 C2 SING Y N 24 J0E C3 C4 SING N N 25 J0E C4 C5 SING N N 26 J0E C N5 SING Y N 27 J0E C2 N4 DOUB Y N 28 J0E N5 C18 DOUB Y N 29 J0E N4 C18 SING Y N 30 J0E C3 H1 SING N N 31 J0E C5 H2 SING N N 32 J0E C5 H3 SING N N 33 J0E C6 H4 SING N N 34 J0E C6 H5 SING N N 35 J0E C8 H6 SING N N 36 J0E C8 H7 SING N N 37 J0E C13 H8 SING N N 38 J0E C14 H9 SING N N 39 J0E C16 H10 SING N N 40 J0E C17 H11 SING N N 41 J0E C18 H12 SING N N 42 J0E N H13 SING N N 43 J0E N H14 SING N N 44 J0E C10 H15 SING N N 45 J0E C10 H16 SING N N 46 J0E C4 H17 SING N N 47 J0E C4 H18 SING N N 48 J0E C9 H19 SING N N 49 J0E C9 H20 SING N N 50 J0E C9 H21 SING N N 51 J0E O1 H22 SING N N 52 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor J0E InChI InChI 1.03 "InChI=1S/C19H22N6O2/c1-2-15(27)24-9-3-4-13(10-24)25-19-16(18(20)21-11-22-19)17(23-25)12-5-7-14(26)8-6-12/h5-8,11,13,26H,2-4,9-10H2,1H3,(H2,20,21,22)/t13-/m1/s1" J0E InChIKey InChI 1.03 OMHARXNEFRLRTL-CYBMUJFWSA-N J0E SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CCC[C@H](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24" J0E SMILES CACTVS 3.385 "CCC(=O)N1CCC[CH](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24" J0E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)O)c(ncn3)N" J0E SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)O)c(ncn3)N" # _pdbx_chem_comp_identifier.comp_id J0E _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J0E "Create component" 2019-01-10 EBI J0E "Initial release" 2019-05-22 RCSB ##